[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] [hydroxy(phenylmethoxy)phosphoryl] hydrogen phosphate;bis(N,N-diethylethanamine)

C27H53N3O12P2 — CID 24796367

IUPAC[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] [hydroxy(phenylmethoxy)phosphoryl] hydrogen phosphate;bis(N,N-diethylethanamine)
SMILESCC(=O)N[C@H]1[C@@H](OP(=O)(O)OP(=O)(O)OCc2ccccc2)O[C@H](CO)[C@@H](O)[C@@H]1O.CCN(CC)CC.CCN(CC)CC
InChIInChI=1S/C15H23NO12P2.2C6H15N/c1-9(18)16-12-14(20)13(19)11(7-17)26-15(12)27-30(23,24)28-29(21,22)25-8-10-5-3-2-4-6-10;2*1-4-7(5-2)6-3/h2-6,11-15,17,19-20H,7-8H2,1H3,(H,16,18)(H,21,22)(H,23,24);2*4-6H2,1-3H3/t11-,12-,13-,14-,15-;;/m1../s1
InChIKeyIXAPOHVDVIQUII-HDLULPCASA-N
MW673.68 g/mol
LogP2.08
Rot. Bonds15

About [(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] [hydroxy(phenylmethoxy)phosphoryl] hydrogen phosphate;bis(N,N-diethylethanamine)

[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] [hydroxy(phenylmethoxy)phosphoryl] hydrogen phosphate;bis(N,N-diethylethanamine) (PubChem CID 24796367) has the molecular formula C27H53N3O12P2 and a molecular weight of 673.68 g/mol. Its IUPAC name is [(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] [hydroxy(phenylmethoxy)phosphoryl] hydrogen phosphate;bis(N,N-diethylethanamine).

Molecular Properties

Compound Name[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] [hydroxy(phenylmethoxy)phosphoryl] hydrogen phosphate;bis(N,N-diethylethanamine)
PubChem CID24796367
Molecular FormulaC27H53N3O12P2
Molecular Weight673.68 g/mol
Exact Mass673.31
IUPAC Name[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] [hydroxy(phenylmethoxy)phosphoryl] hydrogen phosphate;bis(N,N-diethylethanamine)
SMILESCC(=O)N[C@H]1[C@@H](OP(=O)(O)OP(=O)(O)OCc2ccccc2)O[C@H](CO)[C@@H](O)[C@@H]1O.CCN(CC)CC.CCN(CC)CC
InChIInChI=1S/C15H23NO12P2.2C6H15N/c1-9(18)16-12-14(20)13(19)11(7-17)26-15(12)27-30(23,24)28-29(21,22)25-8-10-5-3-2-4-6-10;2*1-4-7(5-2)6-3/h2-6,11-15,17,19-20H,7-8H2,1H3,(H,16,18)(H,21,22)(H,23,24);2*4-6H2,1-3H3/t11-,12-,13-,14-,15-;;/m1../s1
InChIKeyIXAPOHVDVIQUII-HDLULPCASA-N
XLogP2.08
TPSA207.79 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500673.68
LogP ≤ 52.08
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze [(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] [hydroxy(phenylmethoxy)phosphoryl] hydrogen phosphate;bis(N,N-diethylethanamine) with MolForge

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Related Compounds

N-[(2R,3S,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-phenylmethoxyoxan-3-yl]acetamide
CID 11888392
N-[(4S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-phenylmethoxyoxan-3-yl]acetamide
CID 172641817
N-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-phenylmethoxyoxan-3-yl]acetamide
CID 6540868
N-[(2S,3R,4R,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-phenylmethoxyoxan-3-yl]acetamide
CID 11870400
[(2S,3R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] [(2R,4R,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen phosphate
CID 170518359
[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] [(2R,3S,4S,5S,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl hydrogen phosphate
CID 91846204
[(2R,3R,4R,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] dihydrogen phosphate
CID 126749105
tris[(2R,3S,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] phosphate
CID 155101872
N-[(3R,4R,5S,6R)-2-[1,3-bis[1,3-bis(phenylmethoxy)propan-2-yloxy]propan-2-yloxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 101365760
N-[(2S,3R,4S,5R,6S)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-3-yl]acetamide
CID 54246589
[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] [hydroxy-[(2Z,6Z,10E,14E)-3,7,11,15,19-pentamethylicosa-2,6,10,14,18-pentaenoxy]phosphoryl] hydrogen phosphate
CID 102362019
N-[(2S,3S,4R,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-phenoxyoxan-3-yl]acetamide
CID 71717834

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] [hydroxy(phenylmethoxy)phosphoryl] hydrogen phosphate;bis(N,N-diethylethanamine)?
The IUPAC name of [(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] [hydroxy(phenylmethoxy)phosphoryl] hydrogen phosphate;bis(N,N-diethylethanamine) (CID 24796367) is [(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] [hydroxy(phenylmethoxy)phosphoryl] hydrogen phosphate;bis(N,N-diethylethanamine).
What is the SMILES notation for [(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] [hydroxy(phenylmethoxy)phosphoryl] hydrogen phosphate;bis(N,N-diethylethanamine)?
The canonical SMILES for [(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] [hydroxy(phenylmethoxy)phosphoryl] hydrogen phosphate;bis(N,N-diethylethanamine) is CC(=O)N[C@H]1[C@@H](OP(=O)(O)OP(=O)(O)OCc2ccccc2)O[C@H](CO)[C@@H](O)[C@@H]1O.CCN(CC)CC.CCN(CC)CC.
What is the InChIKey of [(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] [hydroxy(phenylmethoxy)phosphoryl] hydrogen phosphate;bis(N,N-diethylethanamine)?
The InChIKey is IXAPOHVDVIQUII-HDLULPCASA-N. The full InChI is InChI=1S/C15H23NO12P2.2C6H15N/c1-9(18)16-12-14(20)13(19)11(7-17)26-15(12)27-30(23,24)28-29(21,22)25-8-10-5-3-2-4-6-10;2*1-4-7(5-2)6-3/h2-6,11-15,17,19-20H,7-8H2,1H3,(H,16,18)(H,21,22)(H,23,24);2*4-6H2,1-3H3/t11-,12-,13-,14-,15-;;/m1../s1.
What are the key properties of [(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] [hydroxy(phenylmethoxy)phosphoryl] hydrogen phosphate;bis(N,N-diethylethanamine)?
[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] [hydroxy(phenylmethoxy)phosphoryl] hydrogen phosphate;bis(N,N-diethylethanamine) has a molecular weight of 673.68 g/mol, XLogP of 2.08, 15 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] [hydroxy(phenylmethoxy)phosphoryl] hydrogen phosphate;bis(N,N-diethylethanamine) is sourced from PubChem (CID 24796367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).